Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Oleksii Turkot
CrystFEL
Commits
e613aa24
Commit
e613aa24
authored
Aug 10, 2011
by
Thomas White
Browse files
check_hkl: Add sigma cutoff
parent
d6221be9
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/check_hkl.c
View file @
e613aa24
...
...
@@ -43,6 +43,7 @@ static void show_help(const char *s)
" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).
\n
"
" --rmin=<res> Fix lower resolution limit for --shells (m^-1).
\n
"
" --rmax=<res> Fix upper resolution limit for --shells (m^-1).
\n
"
" --sigma-cutoff=<n> Discard reflections with I/sigma(I) < n.
\n
"
"
\n
"
);
}
...
...
@@ -315,14 +316,16 @@ int main(int argc, char *argv[])
int
rej
=
0
;
float
rmin_fix
=
-
1
.
0
;
float
rmax_fix
=
-
1
.
0
;
float
sigma_cutoff
=
-
INFINITY
;
/* Long options */
const
struct
option
longopts
[]
=
{
{
"help"
,
0
,
NULL
,
'h'
},
{
"symmetry"
,
1
,
NULL
,
'y'
},
{
"pdb"
,
1
,
NULL
,
'p'
},
{
"rmin"
,
1
,
NULL
,
2
},
{
"rmax"
,
1
,
NULL
,
3
},
{
"rmin"
,
1
,
NULL
,
2
},
{
"rmax"
,
1
,
NULL
,
3
},
{
"sigma-cutoff"
,
1
,
NULL
,
4
},
{
0
,
0
,
NULL
,
0
}
};
...
...
@@ -359,6 +362,13 @@ int main(int argc, char *argv[])
}
break
;
case
4
:
if
(
sscanf
(
optarg
,
"%f"
,
&
sigma_cutoff
)
!=
1
)
{
ERROR
(
"Invalid value for --sigma-cutoff
\n
"
);
return
1
;
}
break
;
default
:
return
1
;
}
...
...
@@ -406,7 +416,6 @@ int main(int argc, char *argv[])
signed
int
h
,
k
,
l
;
double
val
,
sig
;
int
ig
=
0
;
double
d
;
Reflection
*
new
;
get_indices
(
refl
,
&
h
,
&
k
,
&
l
);
...
...
@@ -414,21 +423,19 @@ int main(int argc, char *argv[])
val
=
get_intensity
(
refl
);
sig
=
get_esd_intensity
(
refl
);
if
(
val
<
3
.
0
*
sig
)
{
if
(
val
<
sigma_cutoff
*
sig
)
{
rej
++
;
ig
=
1
;
}
d
=
0
.
5
/
resolution
(
cell
,
h
,
k
,
l
);
if
(
d
>
55.0e-10
)
ig
=
1
;
//if ( d < 15.0e-10 ) ig = 1;
//if ( ig ) continue;
if
(
ig
)
continue
;
new
=
add_refl
(
list
,
h
,
k
,
l
);
copy_data
(
new
,
refl
);
}
STATUS
(
"Discarded %i reflections (out of %i) with I/sigma(I) < %f
\n
"
,
rej
,
num_reflections
(
raw_list
),
sigma_cutoff
);
plot_shells
(
list
,
cell
,
sym
,
rmin_fix
,
rmax_fix
);
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment